CID 162721

Alpha-butylstreptozotocin

Structural Information

Molecular Formula
C12H23N3O7
SMILES
CCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)N(C)N=O
InChI
InChI=1S/C12H23N3O7/c1-3-4-5-21-11-8(13-12(19)15(2)14-20)10(18)9(17)7(6-16)22-11/h7-11,16-18H,3-6H2,1-2H3,(H,13,19)/t7-,8-,9-,10-,11+/m1/s1
InChIKey
CRYSPCRGLHJZTE-ILAIQSSSSA-N
Compound name
3-[(2S,3R,4R,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-methyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1536 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.16088 173.3
[M+Na]+ 344.14282 177.2
[M+NH4]+ 339.18742 175.7
[M+K]+ 360.11676 176.9
[M-H]- 320.14632 172.9
[M+Na-2H]- 342.12827 171.4
[M]+ 321.15305 172.8
[M]- 321.15415 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.